ChemSpider 2D Image | 3-Phenyl-2,1-benzoxazole-5-carbaldehyde | C14H9NO2

3-Phenyl-2,1-benzoxazole-5-carbaldehyde

  • Molecular FormulaC14H9NO2
  • Average mass223.227 Da
  • Monoisotopic mass223.063324 Da
  • ChemSpider ID645011

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,1-Benzisoxazole-5-carboxaldehyde, 3-phenyl- [ACD/Index Name]
3-Phenyl-2,1-benzisoxazole-5-carbaldehyde
3-Phenyl-2,1-benzoxazol-5-carbaldehyd [German] [ACD/IUPAC Name]
3-Phenyl-2,1-benzoxazole-5-carbaldehyde [ACD/IUPAC Name]
3-Phényl-2,1-benzoxazole-5-carbaldéhyde [French] [ACD/IUPAC Name]
3-phenylbenzo[c]isoxazole-5-carbaldehyde
94752-06-4 [RN]
MFCD00623237 [MDL number]
27395-93-3 [RN]
3-phenylanthranil-5-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0841/0039434 [DBID]
AG-690/33054038 [DBID]
MLS000540028 [DBID]
SMR000125486 [DBID]
ZINC00169949 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 431.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.9±23.2 °C
    Index of Refraction: 1.669
    Molar Refractivity: 65.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.07
    ACD/KOC (pH 5.5): 1097.09
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 124.07
    ACD/KOC (pH 7.4): 1097.09
    Polar Surface Area: 43 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 176.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-006  (Modified Grain method)
    Subcooled liquid VP: 2.27E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  61.25
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.385 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.721E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0540
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7502  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5252
   Biowin6 (MITI Non-Linear Model):   0.4467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4134
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00303 Pa (2.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000991 
       Octanol/air (Koa) model:  0.00897 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0346 
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  0.418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3631 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.054 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7585
      Log Koc:  3.880 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.764 (BCF = 58.05)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.252E+005  hours   (3.439E+004 days)
    Half-Life from Model Lake : 9.003E+006  hours   (3.751E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0189          10.5         1000       
   Water     16.7            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.408           3.24e+003    0          
     Persistence Time: 769 hr

    Click to predict properties on the Chemicalize site


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